REMARK Name = BDB053837 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.072 -3.052 0.259 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.581 -2.186 -0.478 0.00 0.00 +0.223 C ATOM 3 N LIG 1 -0.361 -2.356 -1.147 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.385 -0.901 -0.703 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -3.055 -0.324 0.586 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.596 -0.377 0.520 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -5.063 -1.704 -0.069 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.591 -1.933 -1.435 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -4.395 -2.931 -1.541 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.415 -1.150 -1.814 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.556 1.121 0.803 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -1.606 1.415 1.802 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.103 2.705 1.952 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -0.180 2.945 2.895 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.530 3.726 1.118 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.036 4.965 1.257 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -2.460 3.470 0.120 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -2.965 2.175 -0.041 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -2.691 -1.052 1.773 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -2.714 -2.010 1.561 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.484 -3.534 -0.956 0.00 0.00 +0.077 C ATOM 22 C LIG 1 -0.061 -4.934 -0.906 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.568 -4.326 0.319 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.217 -1.325 -2.030 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 0.846 -0.223 -1.230 0.00 0.00 -0.002 A ATOM 26 C LIG 1 0.885 1.162 -1.602 0.00 0.00 +0.040 A ATOM 27 C LIG 1 1.532 1.866 -0.580 0.00 0.00 +0.052 A ATOM 28 C LIG 1 1.714 3.259 -0.643 0.00 0.00 +0.026 A ATOM 29 C LIG 1 1.228 3.946 -1.761 0.00 0.00 +0.005 A ATOM 30 C LIG 1 0.581 3.269 -2.788 0.00 0.00 +0.039 A ATOM 31 N LIG 1 1.882 0.941 0.383 0.00 0.00 -0.342 N ATOM 32 C LIG 1 0.408 1.889 -2.712 0.00 0.00 +0.133 A ATOM 33 F LIG 1 -0.232 1.259 -3.708 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.479 -0.314 -0.005 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 2.518 1.230 1.665 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 3.965 0.803 1.679 0.00 0.00 -0.028 A ATOM 37 C LIG 1 4.369 -0.314 2.426 0.00 0.00 +0.005 A ATOM 38 C LIG 1 5.707 -0.711 2.440 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.655 0.003 1.708 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.266 1.113 0.962 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.929 1.512 0.947 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8